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PUBCHEM-ZINC06521257

 MMsINC code: MMs03779654
Type: Neutral
Formula: C10H13N2O6P
SMILES:   P(O)(O)(=O)CC1OC(N2C=C(C)C(=O)NC2=O)C=C1
InChI:   InChI=1/C10H13N2O6P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(18-8)5-19(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-40.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.196 g/mol  logS: -0.33252  SlogP: -1.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297074  Sterimol/B1: 2.23797  Sterimol/B2: 4.67388  Sterimol/B3: 5.0228
  Sterimol/B4: 6.07233  Sterimol/L: 11.8772 
 
 Surface and Volume Properties
  Accessible surface: 448.551  Positive charged surface: 261.21  Negative charged surface: 187.34  Volume: 230.5
  Hydrophobic surface: 185.554  Hydrophilic surface: 262.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.